ACCESSION: MSBNK-Eawag-EQ01149906
RECORD_TITLE: Pentoxifylline; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11499

CH$NAME: Pentoxifylline
CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈N₄O₃
CH$EXACT_MASS: 278.1378904
CH$SMILES: CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
CH$LINK: CHEBI 7986
CH$LINK: PUBCHEM CID:4740
CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4578

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-306
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.458 min

MS$FOCUSED_ION: BASE_PEAK 279.1449
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-03yr-4900000000-ec9b6c94e4650869f214
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.5
  67.0291 C3H3N2+ 1 67.0291 0.02
  69.0447 C3H5N2+ 1 69.0447 -0.74
  81.0702 C6H9+ 1 81.0699 3.74
  83.0604 C4H7N2+ 1 83.0604 -0.24
  96.0558 C4H6N3+ 1 96.0556 1.48
  99.0806 C6H11O+ 1 99.0804 1.89
  108.0557 C5H6N3+ 1 108.0556 0.96
  109.04 C5H5N2O+ 1 109.0396 3.62
  110.0712 C5H8N3+ 1 110.0713 -0.26
  122.0586 C5H6N4+ 1 122.0587 -1.07
  123.043 C5H5N3O+ 1 123.0427 1.98
  135.0665 C6H7N4+ 1 135.0665 -0.11
  137.082 C6H9N4+ 1 137.0822 -1.52
  138.0662 C6H8N3O+ 1 138.0662 -0.12
  163.0613 C7H7N4O+ 1 163.0614 -0.88
  181.0721 C7H9N4O2+ 1 181.072 0.48
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0495 1025781.6 93
  67.0291 7019382 639
  69.0447 6007260.5 547
  81.0702 765494.8 69
  83.0604 6062990.5 552
  96.0558 876368.3 79
  99.0806 1601252.8 145
  108.0557 4910802.5 447
  109.04 825986.6 75
  110.0712 9787148 891
  122.0586 3482320.5 317
  123.043 1619211.8 147
  135.0665 3374961.2 307
  137.082 2722191.8 248
  138.0662 10961786 999
  163.0613 5070612 462
  181.0721 6782921.5 618
//